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	hartrees
Energy at 0K	-323.776742
Energy at 298.15K	-323.786407
Nuclear repulsion energy	244.927925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3466	3456	3.77
2	A	3388	3378	0.17
3	A	3072	3063	676.47
4	A	3031	3022	9.02
5	A	2995	2986	22.39
6	A	2944	2935	9.11
7	A	2927	2918	70.55
8	A	1751	1746	359.56
9	A	1612	1607	21.90
10	A	1478	1474	3.32
11	A	1440	1436	181.97
12	A	1431	1427	8.20
13	A	1372	1368	12.23
14	A	1324	1320	4.17
15	A	1276	1273	1.85
16	A	1249	1246	7.88
17	A	1170	1166	102.21
18	A	1115	1112	14.50
19	A	1021	1018	9.93
20	A	986	983	4.71
21	A	957	954	71.14
22	A	917	914	2.61
23	A	884	881	23.87
24	A	821	819	53.66
25	A	775	773	11.33
26	A	669	667	8.73
27	A	550	549	1.94
28	A	477	475	8.17
29	A	392	391	9.86
30	A	316	315	7.69
31	A	274	273	8.51
32	A	193	192	4.86
33	A	84	84	0.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.929	0.589	0.133
C2	1.382	-0.710	-0.356
C3	0.013	-1.002	0.294
C4	-1.099	0.034	0.024
O5	-0.694	1.331	-0.045
O6	-2.266	-0.279	-0.095
H7	2.700	0.907	-0.454
H8	2.295	0.493	1.082
H9	2.062	-1.555	-0.169
H10	1.264	-0.623	-1.443
H11	-0.364	-1.972	-0.043
H12	0.134	-1.075	1.386
H13	0.305	1.356	0.059

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4917	2.4948	3.0798	2.7316	4.2892	1.0201	1.0217	2.1688	2.0965	3.4421	2.7491	1.7974
C2	1.4917		1.5426	2.6173	2.9277	3.6819	2.0882	2.0852	1.1007	1.0970	2.1771	2.1735	2.3661
C3	2.4948	1.5426		1.5435	2.4609	2.4223	3.3791	2.8391	2.1722	2.1732	1.0946	1.1016	2.3867
C4	3.0798	2.6173	1.5435		1.3603	1.2140	3.9267	3.5846	3.5431	2.8571	2.1374	2.1463	1.9280
O5	2.7316	2.9277	2.4609	1.3603		2.2503	3.4449	3.3028	3.9925	3.0993	3.3195	2.9190	1.0045
O6	4.2892	3.6819	2.4223	1.2140	2.2503		5.1177	4.7731	4.5126	3.7933	2.5464	2.9305	3.0499
H7	1.0201	2.0882	3.3791	3.9267	3.4449	5.1177		1.6415	2.5583	2.3196	4.2245	3.7275	2.4904
H8	1.0217	2.0852	2.8391	3.5846	3.3028	4.7731	1.6415		2.4106	2.9469	3.7966	2.6867	2.3986
H9	2.1688	1.1007	2.1722	3.5431	3.9925	4.5126	2.5583	2.4106		1.7688	2.4656	2.5234	3.4074
H10	2.0965	1.0970	2.1732	2.8571	3.0993	3.7933	2.3196	2.9469	1.7688		2.5358	3.0797	2.6628
H11	3.4421	2.1771	1.0946	2.1374	3.3195	2.5464	4.2245	3.7966	2.4656	2.5358		1.7599	3.3959
H12	2.7491	2.1735	1.1016	2.1463	2.9190	2.9305	3.7275	2.6867	2.5234	3.0797	1.7599		2.7742
H13	1.7974	2.3661	2.3867	1.9280	1.0045	3.0499	2.4904	2.3986	3.4074	2.6628	3.3959	2.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.598	N1	C2	H9	112.694
N1	C2	H10	107.180	C2	N1	H7	111.078
C2	N1	H8	110.732	C2	C3	C4	116.010
C2	C3	H11	110.133	C2	C3	H12	109.441
C3	C2	H9	109.392	C3	C2	H10	109.684
C3	C4	O5	115.735	C3	C4	O6	122.458
C4	C3	H11	107.001	C4	C3	H12	107.289
C4	O5	H13	108.297	O5	C4	O6	121.791
H7	N1	H8	107.021	H9	C2	H10	107.185
H11	C3	H12	106.518

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.289
2	C	-0.096
3	C	-0.196
4	C	0.256
5	O	-0.252
6	O	-0.279
7	H	0.139
8	H	0.132
9	H	0.088
10	H	0.104
11	H	0.102
12	H	0.097
13	H	0.195

	x	y	z	Total
	6.290	-1.163	0.536	6.419
CHELPG
AIM
ESP

	x	y	z
x	9.511	0.365	0.104
y	0.365	7.825	-0.017
z	0.104	-0.017	6.209

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)